methyl 3-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-1-yl]methyl]benzoate

C24H31N2O3+ — CID 155100287

IUPACmethyl 3-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(C[N+]2(CC(=O)Nc3c(C)cccc3C)CCCCC2)c1
InChIInChI=1S/C24H30N2O3/c1-18-9-7-10-19(2)23(18)25-22(27)17-26(13-5-4-6-14-26)16-20-11-8-12-21(15-20)24(28)29-3/h7-12,15H,4-6,13-14,16-17H2,1-3H3/p+1
InChIKeyWRFDSTMSXRSLFR-UHFFFAOYSA-O
MW395.52 g/mol
LogP4.23
Rot. Bonds6

About methyl 3-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-1-yl]methyl]benzoate

methyl 3-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-1-yl]methyl]benzoate (PubChem CID 155100287) has the molecular formula C24H31N2O3+ and a molecular weight of 395.52 g/mol. Its IUPAC name is methyl 3-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-1-yl]methyl]benzoate
PubChem CID155100287
Molecular FormulaC24H31N2O3+
Molecular Weight395.52 g/mol
Exact Mass395.23
IUPAC Namemethyl 3-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(C[N+]2(CC(=O)Nc3c(C)cccc3C)CCCCC2)c1
InChIInChI=1S/C24H30N2O3/c1-18-9-7-10-19(2)23(18)25-22(27)17-26(13-5-4-6-14-26)16-20-11-8-12-21(15-20)24(28)29-3/h7-12,15H,4-6,13-14,16-17H2,1-3H3/p+1
InChIKeyWRFDSTMSXRSLFR-UHFFFAOYSA-O
XLogP4.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide
CID 155098868
2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide
CID 168813709
2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 155614995
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 155615086
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide
CID 155615075
2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide
CID 159015876
methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
CID 170269983
cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 155615585
[1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide
CID 155100276
2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium
CID 158013703
1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide
CID 157157083

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-1-yl]methyl]benzoate (CID 155100287) is methyl 3-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-1-yl]methyl]benzoate is COC(=O)c1cccc(C[N+]2(CC(=O)Nc3c(C)cccc3C)CCCCC2)c1.
What is the InChIKey of methyl 3-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-1-yl]methyl]benzoate?
The InChIKey is WRFDSTMSXRSLFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N2O3/c1-18-9-7-10-19(2)23(18)25-22(27)17-26(13-5-4-6-14-26)16-20-11-8-12-21(15-20)24(28)29-3/h7-12,15H,4-6,13-14,16-17H2,1-3H3/p+1.
What are the key properties of methyl 3-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-1-yl]methyl]benzoate?
methyl 3-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-1-yl]methyl]benzoate has a molecular weight of 395.52 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 155100287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).